Crystallography Open Database

Information card for entry 7017084

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Structure parameters

Formula	C70 H85 Cl15 N2 O7
Calculated formula	C70 H85 Cl15 N2 O7
Title of publication	Role of the conformational changes brought in the arms of the 1,3-di-capped conjugate of calix[4]arene (L) in turning on the fluorescence of L by Hg(2+).
Authors of publication	Bandela, Anilkumar; Chinta, Jugun Prakash; Rao, Chebrolu P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	43
Pages of publication	11367 - 11370
a	16.8707 ± 0.0005 Å
b	27.9775 ± 0.0007 Å
c	17.3438 ± 0.0004 Å
α	90°
β	104.859 ± 0.003°
γ	90°
Cell volume	7912.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1237
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.2
Weighted residual factors for all reflections included in the refinement	0.2336
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7017084.cif
179874	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/70.	7017084.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7017084.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7017084.cif
30048	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 7017084 via cif-deposit CGI script.	7017084.cif